[2-fluoro-4-(trifluoromethoxy)phenyl] 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C29H23F4N3O4 — CID 25096476

IUPAC[2-fluoro-4-(trifluoromethoxy)phenyl] 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)Oc1ccc(OC(F)(F)F)cc1F)C2
InChIInChI=1S/C29H23F4N3O4/c1-18-34-24-17-35(28(38)39-25-13-12-21(16-23(25)30)40-29(31,32)33)15-14-22(24)27(37)36(18)26(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,16,26H,14-15,17H2,1H3
InChIKeyDEYAWCGXAUJJNH-UHFFFAOYSA-N
MW553.51 g/mol
LogP5.78
Rot. Bonds5

About [2-fluoro-4-(trifluoromethoxy)phenyl] 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

[2-fluoro-4-(trifluoromethoxy)phenyl] 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 25096476) has the molecular formula C29H23F4N3O4 and a molecular weight of 553.51 g/mol. Its IUPAC name is [2-fluoro-4-(trifluoromethoxy)phenyl] 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Name[2-fluoro-4-(trifluoromethoxy)phenyl] 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID25096476
Molecular FormulaC29H23F4N3O4
Molecular Weight553.51 g/mol
Exact Mass553.16
IUPAC Name[2-fluoro-4-(trifluoromethoxy)phenyl] 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)Oc1ccc(OC(F)(F)F)cc1F)C2
InChIInChI=1S/C29H23F4N3O4/c1-18-34-24-17-35(28(38)39-25-13-12-21(16-23(25)30)40-29(31,32)33)15-14-22(24)27(37)36(18)26(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,16,26H,14-15,17H2,1H3
InChIKeyDEYAWCGXAUJJNH-UHFFFAOYSA-N
XLogP5.78
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.51
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(trifluoromethoxy)phenyl] 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of [2-fluoro-4-(trifluoromethoxy)phenyl] 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 25096476) is [2-fluoro-4-(trifluoromethoxy)phenyl] 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for [2-fluoro-4-(trifluoromethoxy)phenyl] 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for [2-fluoro-4-(trifluoromethoxy)phenyl] 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Cc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)Oc1ccc(OC(F)(F)F)cc1F)C2.
What is the InChIKey of [2-fluoro-4-(trifluoromethoxy)phenyl] 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is DEYAWCGXAUJJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F4N3O4/c1-18-34-24-17-35(28(38)39-25-13-12-21(16-23(25)30)40-29(31,32)33)15-14-22(24)27(37)36(18)26(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,16,26H,14-15,17H2,1H3.
What are the key properties of [2-fluoro-4-(trifluoromethoxy)phenyl] 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
[2-fluoro-4-(trifluoromethoxy)phenyl] 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 553.51 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(trifluoromethoxy)phenyl] 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 25096476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).